ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate

C31H30ClN5O5 — CID 59020758

IUPACethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C31H30ClN5O5/c1-4-19-6-11-26(34-18-19)35-30(39)24-16-23(32)17-25(41-3)27(24)36-29(38)21-9-7-20(8-10-21)28(33)37-14-12-22(13-15-37)31(40)42-5-2/h1,6-11,16-18,22,33H,5,12-15H2,2-3H3,(H,36,38)(H,34,35,39)/b33-28-
InChIKeyIMMDTZFVXLFLEO-MDVFONAFSA-N
MW588.06 g/mol
LogP4.83
Rot. Bonds8

About ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate

ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate (PubChem CID 59020758) has the molecular formula C31H30ClN5O5 and a molecular weight of 588.06 g/mol. Its IUPAC name is ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
PubChem CID59020758
Molecular FormulaC31H30ClN5O5
Molecular Weight588.06 g/mol
Exact Mass587.19
IUPAC Nameethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C31H30ClN5O5/c1-4-19-6-11-26(34-18-19)35-30(39)24-16-23(32)17-25(41-3)27(24)36-29(38)21-9-7-20(8-10-21)28(33)37-14-12-22(13-15-37)31(40)42-5-2/h1,6-11,16-18,22,33H,5,12-15H2,2-3H3,(H,36,38)(H,34,35,39)/b33-28-
InChIKeyIMMDTZFVXLFLEO-MDVFONAFSA-N
XLogP4.83
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.06
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate (CID 59020758) is ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate?
The InChIKey is IMMDTZFVXLFLEO-MDVFONAFSA-N. The full InChI is InChI=1S/C31H30ClN5O5/c1-4-19-6-11-26(34-18-19)35-30(39)24-16-23(32)17-25(41-3)27(24)36-29(38)21-9-7-20(8-10-21)28(33)37-14-12-22(13-15-37)31(40)42-5-2/h1,6-11,16-18,22,33H,5,12-15H2,2-3H3,(H,36,38)(H,34,35,39)/b33-28-.
What are the key properties of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate?
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate has a molecular weight of 588.06 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59020758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).